#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001095
_chemical_name_systematic          'Dibarium chromium uranium(V) oxide'
_chemical_formula_structural       'Ba2 Cr U O6'
_chemical_formula_sum              'Ba2 Cr O6 U'
_publ_section_title
;
Etude cristallographique des composes Ba~2~ Fe U O~6~ et Ba~2~ Cr U O~6~
;
loop_
_publ_author_name
  'Grenet, J V'
  'Michel, A'
_journal_name_full                 'Annales de Chimie (Paris) (Vol=Year)'
_journal_coden_ASTM                ANCPAC
_journal_volume                    1971
_journal_year                      1971
_journal_page_first                83
_journal_page_last                 88
_cell_length_a                     8.301(2)
_cell_length_b                     8.301(2)
_cell_length_c                     8.301(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       572.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cr3+   3.000
  U5+    5.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   8 c 0.242 0.242 0.242 1.  0 d
  Cr1   Cr3+   4 b 0.5 0.5 0.5 0.96  0 d
  U1    U5+    4 b 0.5 0.5 0.5 0.04  0 d
  Cr2   Cr3+   4 a 0. 0. 0. 0.04  0 d
  U2    U5+    4 a 0. 0. 0. 0.96  0 d
  O1    O2-   24 d 0.26 0.01 0.01 1.  0 d
_refine_ls_R_factor_all            0.065
_cod_database_code 1001095